N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide

C28H29N3O3S2 — CID 3884265

About N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide

N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide (PubChem CID 3884265) has the molecular formula C28H29N3O3S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide
• PubChem CID: 3884265
• Molecular Formula: C28H29N3O3S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.17
• IUPAC Name: N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide
• SMILES: CCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)S(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C28H29N3O3S2/c1-3-16-30(36(33,34)25-12-6-9-21-10-7-15-29-27(21)25)19-26(32)31-17-13-24-23(14-18-35-24)28(31)22-11-5-4-8-20(22)2/h4-12,14-15,18,28H,3,13,16-17,19H2,1-2H3
• InChIKey: SXWCEJZNKZTWLY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide?

The IUPAC name of N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide (CID 3884265) is N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide.

What is the SMILES notation for N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide?

The canonical SMILES for N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide is CCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)S(=O)(=O)c1cccc2cccnc12.

What is the InChIKey of N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide?

The InChIKey is SXWCEJZNKZTWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S2/c1-3-16-30(36(33,34)25-12-6-9-21-10-7-15-29-27(21)25)19-26(32)31-17-13-24-23(14-18-35-24)28(31)22-11-5-4-8-20(22)2/h4-12,14-15,18,28H,3,13,16-17,19H2,1-2H3.

What are the key properties of N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide?

N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide has a molecular weight of 519.69 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylquinoline-8-sulfonamide is sourced from PubChem (CID 3884265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).